| CAS Number | 13421-01-7 |
| Catalog Number | AG01A6V8(AGN-PC-0NIJCH) |
| Chemical Name | 5-Chloro-2-(phenylsulfanyl)benzoic acid |
| IUPAC Name | 5-chloro-2-phenylsulfanylbenzoic acid |
| InChI | InChI=1S/C13H9ClO2S/c14-9-6-7-12(11(8-9)13(15)16)17-10-4-2-1-3-5-10/h1-8H,(H,15,16) |
| InChI Key | AWTIBEQBLHXDAR-UHFFFAOYSA-N |
| MDL Number | MFCD16280981 |
| Molecular Formula | C13H9ClO2S |
| Molecular Weight | 264.7274 |
| SMILES | OC(C1=C(SC2=CC=CC=C2)C=CC(Cl)=C1)=O |
| Synonyms | 5-chloro-2-(phenylsulfanyl)benzoic acid,
13421-01-7,
ZINC39206942,
AKOS010873514,
MCULE-9512371908,
NE33748,
Z1665477644,
|
| Complexity | 266 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.001g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 264.723g/mol |
| Monoisotopic Mass | 264.001g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number